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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -136.7596353 | -137.0250709 | 0.2654356 | 0.0000000 | 137.0250709 | ||||||
cm-1 | 5262.9 | 5177.4 | 85.5 | ||||||||
eV | -3721.419 | 0.653 | -3720.766 | -3728.642 | 0.642 | -3728.000 | 7.223 | 0.011 | 7.233 | 0.000 | 3728.642 |